3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione

C21H17F2N5O4 — CID 165167320

IUPAC3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione
SMILESCc1cc(Oc2ccnc(N)n2)ccc1N1C(=O)CN(c2cccc(OC(F)F)c2)C1=O
InChIInChI=1S/C21H17F2N5O4/c1-12-9-15(31-17-7-8-25-20(24)26-17)5-6-16(12)28-18(29)11-27(21(28)30)13-3-2-4-14(10-13)32-19(22)23/h2-10,19H,11H2,1H3,(H2,24,25,26)
InChIKeyURHLBNSKZZAGFC-UHFFFAOYSA-N
MW441.39 g/mol
LogP3.73
Rot. Bonds6

About 3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione

3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 165167320) has the molecular formula C21H17F2N5O4 and a molecular weight of 441.39 g/mol. Its IUPAC name is 3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione
PubChem CID165167320
Molecular FormulaC21H17F2N5O4
Molecular Weight441.39 g/mol
Exact Mass441.12
IUPAC Name3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione
SMILESCc1cc(Oc2ccnc(N)n2)ccc1N1C(=O)CN(c2cccc(OC(F)F)c2)C1=O
InChIInChI=1S/C21H17F2N5O4/c1-12-9-15(31-17-7-8-25-20(24)26-17)5-6-16(12)28-18(29)11-27(21(28)30)13-3-2-4-14(10-13)32-19(22)23/h2-10,19H,11H2,1H3,(H2,24,25,26)
InChIKeyURHLBNSKZZAGFC-UHFFFAOYSA-N
XLogP3.73
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione (CID 165167320) is 3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione is Cc1cc(Oc2ccnc(N)n2)ccc1N1C(=O)CN(c2cccc(OC(F)F)c2)C1=O.
What is the InChIKey of 3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is URHLBNSKZZAGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O4/c1-12-9-15(31-17-7-8-25-20(24)26-17)5-6-16(12)28-18(29)11-27(21(28)30)13-3-2-4-14(10-13)32-19(22)23/h2-10,19H,11H2,1H3,(H2,24,25,26).
What are the key properties of 3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione?
3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 441.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopyrimidin-4-yl)oxy-2-methylphenyl]-1-[3-(difluoromethoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 165167320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).